BioLiP

PDB

BioLiP

PDB CCD ID:

A1L1E

Number of entries in BioLiP:

Chemical formula:

C24 H28 N6 O

InChI:

InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3

InChIKey:

HXPQWNPLNIEJOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1nn2c(C)cc(C)nc2c1Cc3ccc(cc3)c4oc(nn4)C5CCNCC5
OpenEye OEToolkits 2.0.7	CCc1c(c2nc(cc(n2n1)C)C)Cc3ccc(cc3)c4nnc(o4)C5CCNCC5

Name:

NE52-QQ57;
2-[4-[(2-ethyl-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperidin-4-yl-1,3,4-oxadiazole

ChEMBL:

CHEMBL3675743

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).